Abstract
The effects on the electronic structure and magnetic property of the Ni site substitution in nonoxide perovskite superconductor MgCNi3 are studied by using density functional calculations. A sharp high peak of Ni d density of states just lies below the Fermi energy in pure MgCNi3. Co-doping results in the onset of ferromagnetism at x=0.083. However, the little energy gain as well as small magnetic moment per atom indicate the weak itinerant ferromagnetism. The strong ferromagnetic spin fluctuation in MgCNi3−xCox leads to quench bulk superconductivity, while the Mn atom forms a local magnetic moment of 1.06 μB at x=0.042 which suppresses superconductivity more seriously than Co does in the low doping case. Cu doping can be well accounted for by the rigid band model, which reduces the density of states at the Fermi level and the Tc.
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